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Ir2Os3

Alexandria ALEX

Alex-ID: agm005508218 · Space group: Fdd2 (#43)

Basic Information

Formula
Ir2Os3
Alex-ID
agm005508218
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
146.50
ų
Cell a
8.1489
Å
Cell b
7.1317
Å
Cell c
5.1725
Å
α angle
81.26
°
β angle
59.88
°
γ angle
38.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Os3
Ir
4.00 · 40.0%
Os
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2338
eV/atom
Formation energy
0.2197
eV/atom
Corrected total energy
-100.6257
eV
Raw total energy
-100.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0824
eV
DOS at Fermi level
7.7798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Ir8Os IrOs5

Computed at

2023-03-20 12:15:38.858736

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508218).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005508218
data_agm005508218
_cell_length_a     8.14893
_cell_length_b     7.13175
_cell_length_c     5.17254
_cell_angle_alpha  81.25906
_cell_angle_beta   59.88399
_cell_angle_gamma  38.85695
_cell_volume       146.50052
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ir1 Ir 0.35775 0.54636 0.18885 1.00000
  Ir2 Ir 0.90705 0.18885 0.54636 1.00000
  Ir3 Ir 0.70364 0.89225 0.34295 1.00000
  Ir4 Ir 0.06115 0.34295 0.89225 1.00000
  Os1 Os 0.34348 0.46309 0.72484 1.00000
  Os2 Os 0.46859 0.72484 0.46309 1.00000
  Os3 Os 0.78691 0.90652 0.78141 1.00000
  Os4 Os 0.52516 0.78141 0.90652 1.00000
  Os5 Os 0.92314 0.07686 0.07686 1.00000
  Os6 Os 0.17314 0.32686 0.32686 1.00000
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